[molpro-user] Some problems with nevPT2 and CASPT2 calculations.

[Łukasz Wolański]

Dear Users of Molpro,

I am a novice user of Molpro and I can not deal with some things:

1. I intend to perform nevPT2 calculations.
The manual says: "NEVPT2 has been implemented in two variants both of which
are present in MOLPRO, these are the strongly contracted (SC) and the
partially contracted (PC) variants. (...)"

*How in the input file I can indicate what variant of nevPT2 method I want
to use (SC or PC)? *I cannot find in manual any informations about it.

2. Properly choice of MEMORY value in case of both - nevPT2 and CASPT2
calculations is huge problem for me. For example when I declare the value
450 M in CASPT2 calculations are terminated with an error:

* Number of contracted N-1 electron functions:      29478
 insufficient memory available - require              830945115  have
217463053
 the request was for real words

 GLOBAL ERROR fehler on processor   0*

After increasing this value to 1580 M, in the same moment calculations are
terminated with an error:

 *Number of contracted N-1 electron functions:      29478
 insufficient memory available - require             2447745300  have
1092332185
 the request was for real words

 GLOBAL ERROR fehler on processor   0*

I don't understand that. Moreover - in nevPT2 calculations information
often is:
insufficient memory available - require             ***********

*What do I do wrong?

*
Łukasz Wolanski
Wrocław University of Technology, Poland
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